Molecule

ID:48752

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅ClN₂O
Molecular Mass
226.7026
Exact Mass
226.08729079
Charge
0
InChI
InChI=1S/C11H14N2O.ClH/c1-8(12)11(14)13-7-6-9-4-2-3-5-10(9)13;/h2-5,8H,6-7,12H2,1H3;1H
InChIKey
RMRGKSSRCKOMRL-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCc2c1cccc2)C(N)C.Cl
Isomeric Smiles
N1(C(=O)C(N)C)c2c(CC1)cccc2.Cl
Calculated Properties
JChem
Acid pKa
18.766855
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.78934
LogD (pH = 7.4)
-0.11921699
Log P
0.75954515
Molar Refractivity
55.2001
Polarizability
21.526817
Polar Surface Area
46.33
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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